[4-({1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-yl}methyl)phenyl]methanol

• ChemBase编号: 415974
• 分子式: C20H24FNO2
• 平均质量: 329.4084632
• 单一同位素质量: 329.17910723
• SMILES: N1(Cc2c(cc(cc2)OC)F)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)Cc1ccc(cc1F)OC
• InChI: InChI=1S/C20H24FNO2/c1-24-19-7-6-18(20(21)11-19)13-22-9-8-17(12-22)10-15-2-4-16(14-23)5-3-15/h2-7,11,17,23H,8-10,12-14H2,1H3
• InChIKey: HYECNYGLRQMADE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-({1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• IUPAC传统名: [4-({1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• 别名: (4-{[1-(2-fluoro-4-methoxybenzyl)pyrrolidin-3-yl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.051079
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5592641
• LogD (pH = 7.4): 2.2994874
• Log P: 3.4814665
• 摩尔折射率: 94.8048 cm^3
• 极化性: 36.309414 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -3.2
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6